#------------------------------------------------------------------------------
#$Date: 2017-01-18 11:58:01 +0100 (Wed 18 de Jan de 2017) $
#$Revision: 190649 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/74/7227472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7227472
loop_
_publ_author_name
'Wu, Lei'
'Chigan, Dongdong'
'Yan, Luke'
'Chen, Huaxin'
_publ_section_title
;
 Metal organic frameworks with uni-, di-, and tri-nuclear Cd(ii) SBU
 prepared from 1,3-bis(4-pyridyl)propane and different dicarboxylate
 ligands: syntheses, structures and luminescent properties
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              5541
_journal_paper_doi               10.1039/C6RA26855B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C234 H168 Cd12 N8 O73'
_chemical_formula_sum            'C234 H168 Cd12 N8 O73'
_chemical_formula_weight         5608.68
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-11-26 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.600(11)
_cell_length_b                   13.976(3)
_cell_length_c                   47.389(9)
_cell_measurement_temperature    293(2)
_cell_volume                     31266(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXP-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            80110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADAB
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             11151
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.399
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         26986
_refine_ls_number_restraints     2442
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1019P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                17019
_reflns_number_total             26986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26855b2.cif
_cod_data_source_block           a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        31266(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.33139(16) 0.7604(6) 0.07575(19) 0.0502(15) Uani 1 1 d U
C2 C 0.35152(14) 0.7541(5) 0.06145(16) 0.0445(13) Uani 1 1 d U
C3 C 0.34537(15) 0.8039(5) 0.03396(17) 0.0508(14) Uani 1 1 d U
H3 H 0.3290 0.8408 0.0242 0.061 Uiso 1 1 calc R
C4 C 0.36362(14) 0.7993(5) 0.02065(17) 0.0497(14) Uani 1 1 d U
H4 H 0.3590 0.8329 0.0019 0.060 Uiso 1 1 calc R
C5 C 0.38840(14) 0.7465(5) 0.03439(17) 0.0467(13) Uani 1 1 d U
C6 C 0.39444(14) 0.6963(5) 0.06214(17) 0.0478(14) Uani 1 1 d U
H6 H 0.4109 0.6598 0.0718 0.057 Uiso 1 1 calc R
C7 C 0.37683(14) 0.6989(5) 0.07567(17) 0.0499(14) Uani 1 1 d U
H7 H 0.3814 0.6643 0.0943 0.060 Uiso 1 1 calc R
C8 C 0.40706(14) 0.7428(5) 0.02013(17) 0.0473(13) Uani 1 1 d U
C9 C 0.40931(14) 0.8248(6) 0.00323(17) 0.0516(14) Uani 1 1 d U
H9 H 0.3999 0.8812 0.0027 0.062 Uiso 1 1 calc R
C10 C 0.42558(15) 0.8192(6) -0.01221(17) 0.0540(15) Uani 1 1 d U
H10 H 0.4267 0.8729 -0.0231 0.065 Uiso 1 1 calc R
C11 C 0.44063(15) 0.7355(5) -0.01224(18) 0.0505(15) Uani 1 1 d U
C12 C 0.43787(14) 0.6583(5) 0.00404(16) 0.0506(14) Uani 1 1 d U
H12 H 0.4474 0.6021 0.0047 0.061 Uiso 1 1 calc R
C13 C 0.42150(13) 0.6603(5) 0.01952(16) 0.0473(13) Uani 1 1 d U
H13 H 0.4201 0.6054 0.0298 0.057 Uiso 1 1 calc R
C14 C 0.45651(16) 0.7319(6) -0.03002(18) 0.0539(16) Uani 1 1 d U
C15 C 0.23978(15) 0.8778(6) 0.07310(18) 0.0557(16) Uani 1 1 d U
C16 C 0.21236(15) 0.9254(6) 0.05500(17) 0.0569(16) Uani 1 1 d U
C17 C 0.20437(17) 0.9951(7) 0.06856(19) 0.0729(18) Uani 1 1 d U
H17 H 0.2167 1.0141 0.0894 0.087 Uiso 1 1 calc R
C18 C 0.17743(16) 1.0409(7) 0.05175(19) 0.0741(18) Uani 1 1 d U
H18 H 0.1730 1.0896 0.0620 0.089 Uiso 1 1 calc R
C19 C 0.15820(16) 1.0167(6) 0.02181(18) 0.0625(15) Uani 1 1 d U
C20 C 0.16719(15) 0.9419(6) 0.00801(18) 0.0624(16) Uani 1 1 d U
H20 H 0.1548 0.9214 -0.0126 0.075 Uiso 1 1 calc R
C21 C 0.19316(15) 0.8994(6) 0.02377(17) 0.0611(16) Uani 1 1 d U
H21 H 0.1981 0.8522 0.0135 0.073 Uiso 1 1 calc R
C22 C 0.12967(15) 1.0532(6) 0.00579(17) 0.0594(15) Uani 1 1 d U
C23 C 0.11610(16) 1.0791(6) 0.02326(19) 0.0696(17) Uani 1 1 d U
H23 H 0.1260 1.0728 0.0454 0.084 Uiso 1 1 calc R
C24 C 0.08908(15) 1.1134(6) 0.00980(18) 0.0637(17) Uani 1 1 d U
H24 H 0.0815 1.1345 0.0227 0.076 Uiso 1 1 calc R
C25 C 0.07299(15) 1.1165(6) -0.02345(17) 0.0552(16) Uani 1 1 d U
C26 C 0.08531(14) 1.0894(5) -0.04209(17) 0.0521(15) Uani 1 1 d U
H26 H 0.0748 1.0912 -0.0643 0.062 Uiso 1 1 calc R
C27 C 0.11336(15) 1.0595(6) -0.02776(17) 0.0559(15) Uani 1 1 d U
H27 H 0.1215 1.0433 -0.0406 0.067 Uiso 1 1 calc R
C28 C 0.04227(15) 1.1481(6) -0.03829(18) 0.0525(16) Uani 1 1 d U
C29 C 0.27687(16) 0.6162(5) 0.1152(2) 0.0548(16) Uani 1 1 d U
C30 C 0.26852(16) 0.5242(5) 0.12473(19) 0.0543(15) Uani 1 1 d U
C31 C 0.25952(17) 0.4449(6) 0.1032(2) 0.0652(17) Uani 1 1 d U
H31 H 0.2586 0.4508 0.0832 0.078 Uiso 1 1 calc R
C32 C 0.25233(17) 0.3605(6) 0.1119(2) 0.0652(17) Uani 1 1 d U
H32 H 0.2461 0.3101 0.0973 0.078 Uiso 1 1 calc R
C33 C 0.25395(16) 0.3474(6) 0.14151(19) 0.0584(16) Uani 1 1 d U
C34 C 0.26186(16) 0.4256(5) 0.16207(19) 0.0582(16) Uani 1 1 d U
H34 H 0.2623 0.4191 0.1818 0.070 Uiso 1 1 calc R
C35 C 0.26914(16) 0.5126(5) 0.15421(19) 0.0592(16) Uani 1 1 d U
H35 H 0.2744 0.5633 0.1686 0.071 Uiso 1 1 calc R
C36 C 0.24805(18) 1.2506(5) 0.1509(2) 0.0603(17) Uani 1 1 d U
C37 C 0.25882(16) 1.1707(5) 0.14340(18) 0.0562(15) Uani 1 1 d U
H37 H 0.2690 1.1781 0.1322 0.067 Uiso 1 1 calc R
C38 C 0.25469(16) 1.0770(5) 0.15239(18) 0.0572(15) Uani 1 1 d U
H38 H 0.2619 1.0241 0.1468 0.069 Uiso 1 1 calc R
C39 C 0.24006(16) 1.0649(5) 0.16942(18) 0.0531(15) Uani 1 1 d U
C40 C 0.23021(17) 1.1488(5) 0.17831(18) 0.0591(16) Uani 1 1 d U
H40 H 0.2201 1.1431 0.1897 0.071 Uiso 1 1 calc R
C41 C 0.23565(18) 1.2382(6) 0.1701(2) 0.0635(17) Uani 1 1 d U
H41 H 0.2307 1.2920 0.1780 0.076 Uiso 1 1 calc R
C42 C 0.23397(16) 0.9694(5) 0.17736(19) 0.0534(15) Uani 1 1 d U
C43 C 0.32042(16) 0.9073(6) 0.16208(18) 0.0597(17) Uani 1 1 d U
C44 C 0.34475(15) 0.9652(6) 0.18309(17) 0.0621(16) Uani 1 1 d U
C45 C 0.36270(17) 1.0054(7) 0.1724(2) 0.0769(18) Uani 1 1 d U
H45 H 0.3579 1.0009 0.1508 0.092 Uiso 1 1 calc R
C46 C 0.38729(17) 1.0514(7) 0.19312(18) 0.0731(17) Uani 1 1 d U
H46 H 0.3992 1.0741 0.1853 0.088 Uiso 1 1 calc R
C47 C 0.39530(15) 1.0659(6) 0.22635(17) 0.0634(15) Uani 1 1 d U
C48 C 0.37618(17) 1.0315(7) 0.23570(19) 0.0714(16) Uani 1 1 d U
H48 H 0.3799 1.0398 0.2568 0.086 Uiso 1 1 calc R
C49 C 0.35135(17) 0.9845(7) 0.21420(19) 0.0720(17) Uani 1 1 d U
H49 H 0.3387 0.9654 0.2214 0.086 Uiso 1 1 calc R
C50 C 0.42188(15) 1.1117(6) 0.24827(17) 0.0615(15) Uani 1 1 d U
C51 C 0.44043(16) 1.1465(6) 0.23668(18) 0.0661(16) Uani 1 1 d U
H51 H 0.4349 1.1453 0.2149 0.079 Uiso 1 1 calc R
C52 C 0.46616(16) 1.1811(6) 0.25800(17) 0.0634(16) Uani 1 1 d U
H52 H 0.4782 1.2023 0.2502 0.076 Uiso 1 1 calc R
C53 C 0.47570(14) 1.1870(6) 0.29081(16) 0.0516(15) Uani 1 1 d U
C54 C 0.45685(15) 1.1571(6) 0.30149(18) 0.0616(16) Uani 1 1 d U
H54 H 0.4620 1.1615 0.3232 0.074 Uiso 1 1 calc R
C55 C 0.43030(16) 1.1208(6) 0.28016(17) 0.0645(16) Uani 1 1 d U
H55 H 0.4180 1.1024 0.2879 0.077 Uiso 1 1 calc R
C56 C 0.50486(15) 1.2161(6) 0.31288(18) 0.0540(16) Uani 1 1 d U
C57 C 0.27285(15) 0.6966(6) 0.21758(17) 0.0528(16) Uani 1 1 d U
C58 C 0.29929(15) 0.6473(6) 0.23873(16) 0.0548(15) Uani 1 1 d U
C59 C 0.30027(15) 0.5790(6) 0.26262(17) 0.0589(15) Uani 1 1 d U
H59 H 0.2841 0.5658 0.2644 0.071 Uiso 1 1 calc R
C60 C 0.32542(15) 0.5348(6) 0.28233(17) 0.0608(15) Uani 1 1 d U
H60 H 0.3259 0.4918 0.2975 0.073 Uiso 1 1 calc R
C61 C 0.35053(15) 0.5515(6) 0.28059(17) 0.0589(15) Uani 1 1 d U
C62 C 0.34883(15) 0.6093(6) 0.25669(17) 0.0606(15) Uani 1 1 d U
H62 H 0.3646 0.6158 0.2536 0.073 Uiso 1 1 calc R
C63 C 0.32435(15) 0.6591(6) 0.23674(17) 0.0599(16) Uani 1 1 d U
H63 H 0.3246 0.7013 0.2217 0.072 Uiso 1 1 calc R
C64 C 0.37703(15) 0.5016(6) 0.30238(18) 0.0597(15) Uani 1 1 d U
C65 C 0.38252(15) 0.4783(6) 0.33309(18) 0.0640(16) Uani 1 1 d U
H65 H 0.3692 0.4923 0.3399 0.077 Uiso 1 1 calc R
C66 C 0.40840(16) 0.4331(6) 0.35438(19) 0.0653(17) Uani 1 1 d U
H66 H 0.4115 0.4152 0.3747 0.078 Uiso 1 1 calc R
C67 C 0.42861(14) 0.4156(6) 0.34582(18) 0.0566(16) Uani 1 1 d U
C68 C 0.42310(15) 0.4357(6) 0.31488(18) 0.0628(16) Uani 1 1 d U
H68 H 0.4364 0.4205 0.3082 0.075 Uiso 1 1 calc R
C69 C 0.39768(15) 0.4786(6) 0.29368(19) 0.0632(15) Uani 1 1 d U
H69 H 0.3944 0.4925 0.2730 0.076 Uiso 1 1 calc R
C70 C 0.45631(15) 0.3724(6) 0.37022(18) 0.0549(16) Uani 1 1 d U
C71 C 0.20837(16) 0.6670(6) 0.12245(19) 0.0559(16) Uani 1 1 d U
C72 C 0.19061(14) 0.6016(5) 0.09456(17) 0.0499(15) Uani 1 1 d U
C73 C 0.19645(15) 0.5936(5) 0.06986(17) 0.0522(14) Uani 1 1 d U
H73 H 0.2116 0.6272 0.0703 0.063 Uiso 1 1 calc R
C74 C 0.18003(14) 0.5358(5) 0.04389(17) 0.0518(14) Uani 1 1 d U
H74 H 0.1847 0.5303 0.0274 0.062 Uiso 1 1 calc R
C75 C 0.15667(14) 0.4853(5) 0.04166(17) 0.0516(14) Uani 1 1 d U
C76 C 0.15107(15) 0.4948(6) 0.06727(17) 0.0561(15) Uani 1 1 d U
H76 H 0.1357 0.4626 0.0667 0.067 Uiso 1 1 calc R
C77 C 0.16770(15) 0.5506(6) 0.09345(18) 0.0588(16) Uani 1 1 d U
H77 H 0.1637 0.5545 0.1105 0.071 Uiso 1 1 calc R
C78 C 0.13783(15) 0.4324(5) 0.01218(16) 0.0517(14) Uani 1 1 d U
C79 C 0.14732(16) 0.3968(6) -0.00849(17) 0.0587(15) Uani 1 1 d U
H79 H 0.1665 0.4019 -0.0027 0.070 Uiso 1 1 calc R
C80 C 0.12888(15) 0.3534(6) -0.03794(18) 0.0592(16) Uani 1 1 d U
H80 H 0.1356 0.3335 -0.0518 0.071 Uiso 1 1 calc R
C81 C 0.10025(14) 0.3405(5) -0.04619(16) 0.0485(14) Uani 1 1 d U
C82 C 0.09151(15) 0.3727(5) -0.02531(16) 0.0510(15) Uani 1 1 d U
H82 H 0.0726 0.3642 -0.0304 0.061 Uiso 1 1 calc R
C83 C 0.10916(14) 0.4169(5) 0.00284(16) 0.0520(14) Uani 1 1 d U
H83 H 0.1019 0.4373 0.0162 0.062 Uiso 1 1 calc R
C84 C 0.08064(15) 0.2965(5) -0.07756(17) 0.0487(14) Uani 1 1 d U
C85 C 0.2076(2) 0.7355(8) 0.2421(2) 0.087(2) Uani 1 1 d U
H85 H 0.2264 0.7168 0.2498 0.105 Uiso 1 1 calc R
C86 C 0.1968(2) 0.7346(8) 0.2635(3) 0.096(2) Uani 1 1 d U
H86 H 0.2081 0.7188 0.2850 0.115 Uiso 1 1 calc R
C87 C 0.1689(2) 0.7578(8) 0.2521(3) 0.0896(19) Uani 1 1 d U
C88 C 0.1528(2) 0.7751(8) 0.2201(3) 0.095(2) Uani 1 1 d U
H88 H 0.1334 0.7855 0.2113 0.114 Uiso 1 1 calc R
C89 C 0.1661(2) 0.7771(7) 0.2006(2) 0.084(2) Uani 1 1 d U
H89 H 0.1551 0.7903 0.1790 0.100 Uiso 1 1 calc R
C90 C 0.1566(2) 0.7677(9) 0.2763(3) 0.100(2) Uani 1 1 d U
H90A H 0.1362 0.7599 0.2649 0.121 Uiso 1 1 calc R
H90B H 0.1644 0.7180 0.2924 0.121 Uiso 1 1 calc R
C91 C 0.1635(2) 0.8598(9) 0.2914(2) 0.099(2) Uani 1 1 d U
H91A H 0.1487 0.9045 0.2782 0.118 Uiso 1 1 calc R
H91B H 0.1809 0.8817 0.2921 0.118 Uiso 1 1 calc R
C92 C 0.1670(2) 0.8633(9) 0.3241(2) 0.0989(19) Uani 1 1 d U
H92A H 0.1721 0.9281 0.3320 0.119 Uiso 1 1 calc R
H92B H 0.1828 0.8223 0.3375 0.119 Uiso 1 1 calc R
C93 C 0.1416(2) 0.8339(9) 0.3280(3) 0.0922(19) Uani 1 1 d U
C94 C 0.1435(2) 0.7758(9) 0.3498(3) 0.100(2) Uani 1 1 d U
H94 H 0.1609 0.7471 0.3625 0.120 Uiso 1 1 calc R
C95 C 0.1217(2) 0.7532(9) 0.3555(3) 0.097(2) Uani 1 1 d U
H95 H 0.1246 0.7096 0.3716 0.117 Uiso 1 1 calc R
C96 C 0.0932(2) 0.8444(8) 0.3155(2) 0.094(2) Uani 1 1 d U
H96 H 0.0755 0.8704 0.3018 0.113 Uiso 1 1 calc R
C97 C 0.1156(2) 0.8636(9) 0.3100(3) 0.104(2) Uani 1 1 d U
H97 H 0.1120 0.9005 0.2922 0.125 Uiso 1 1 calc R
C98 C 0.04442(16) 0.0436(5) -0.14231(19) 0.0530(15) Uani 1 1 d U
C99 C 0.03683(16) -0.0519(5) -0.13384(18) 0.0547(15) Uani 1 1 d U
C100 C 0.03906(17) -0.1348(5) -0.14911(19) 0.0617(16) Uani 1 1 d U
H100 H 0.0448 -0.1300 -0.1648 0.074 Uiso 1 1 calc R
C101 C 0.03283(18) -0.2243(5) -0.1411(2) 0.0620(15) Uani 1 1 d U
H101 H 0.0349 -0.2789 -0.1510 0.074 Uiso 1 1 calc R
C102 C 0.02350(17) -0.2326(5) -0.11832(19) 0.0581(15) Uani 1 1 d U
C103 C 0.02110(16) -0.1490(5) -0.10361(18) 0.0556(14) Uani 1 1 d U
H103 H 0.0149 -0.1531 -0.0884 0.067 Uiso 1 1 calc R
C104 C 0.02766(16) -0.0621(5) -0.11100(18) 0.0546(15) Uani 1 1 d U
H104 H 0.0260 -0.0081 -0.1006 0.066 Uiso 1 1 calc R
C105 C 0.01764(17) -0.3275(5) -0.10881(19) 0.0597(15) Uani 1 1 d U
C106 C 0.00639(17) -0.4025(5) -0.13123(19) 0.0628(16) Uani 1 1 d U
H106 H 0.0024 -0.3925 -0.1524 0.075 Uiso 1 1 calc R
C107 C 0.00139(17) -0.4893(6) -0.1222(2) 0.0639(17) Uani 1 1 d U
H107 H -0.0070 -0.5369 -0.1375 0.077 Uiso 1 1 calc R
C108 C 0.00851(16) 0.4907(5) -0.09013(19) 0.0550(18) Uani 1 1 d U
C109 C 0.02098(17) -0.4367(5) -0.0677(2) 0.0606(17) Uani 1 1 d U
H109 H 0.0270 -0.4488 -0.0461 0.073 Uiso 1 1 calc R
C110 C 0.02452(16) -0.3457(5) -0.07736(18) 0.0562(15) Uani 1 1 d U
H110 H 0.0316 -0.2965 -0.0624 0.067 Uiso 1 1 calc R
C111 C 0.00326(16) 0.3964(5) -0.0799(2) 0.0565(19) Uani 1 1 d U
C112 C 0.16928(19) 0.8547(7) 0.1169(2) 0.073(2) Uani 1 1 d U
H112 H 0.1852 0.8689 0.1146 0.088 Uiso 1 1 calc R
C113 C 0.1438(2) 0.8165(9) 0.0588(2) 0.099(3) Uani 1 1 d U
H11A H 0.1610 0.8380 0.0593 0.149 Uiso 1 1 calc R
H11B H 0.1279 0.8493 0.0421 0.149 Uiso 1 1 calc R
H11C H 0.1417 0.7489 0.0549 0.149 Uiso 1 1 calc R
C114 C 0.1191(3) 0.8342(13) 0.0927(3) 0.157(5) Uani 1 1 d U
H11D H 0.1088 0.7769 0.0829 0.236 Uiso 1 1 calc R
H11E H 0.1077 0.8890 0.0823 0.236 Uiso 1 1 calc R
H11F H 0.1240 0.8349 0.1150 0.236 Uiso 1 1 calc R
C115 C 0.06786(18) 0.4493(6) -0.1316(2) 0.067(2) Uani 1 1 d U
H115 H 0.0520 0.4389 -0.1288 0.080 Uiso 1 1 calc R
C116 C 0.1139(2) 0.5154(9) -0.1124(3) 0.123(4) Uani 1 1 d U
H11G H 0.1252 0.4627 -0.1000 0.184 Uiso 1 1 calc R
H11H H 0.1230 0.5745 -0.1026 0.184 Uiso 1 1 calc R
H11I H 0.1117 0.5119 -0.1337 0.184 Uiso 1 1 calc R
C117 C 0.0816(2) 0.5622(7) -0.0889(2) 0.087(3) Uani 1 1 d U
H11J H 0.0667 0.5326 -0.0863 0.130 Uiso 1 1 calc R
H11K H 0.0768 0.6278 -0.0952 0.130 Uiso 1 1 calc R
H11L H 0.0989 0.5595 -0.0691 0.130 Uiso 1 1 calc R
Cd1 Cd 0.293315(10) 0.77986(3) 0.097628(11) 0.03829(14) Uani 1 1 d .
Cd2 Cd 0.263400(9) 0.80358(3) 0.148364(11) 0.03499(13) Uani 1 1 d .
Cd3 Cd 0.217361(10) 0.78457(3) 0.183223(11) 0.03661(13) Uani 1 1 d .
Cd4 Cd -0.010675(10) 1.22735(4) -0.059576(11) 0.03847(14) Uani 1 1 d .
Cd5 Cd 0.015436(9) 0.21596(3) -0.114505(10) 0.03436(13) Uani 1 1 d .
Cd6 Cd 0.060853(9) 0.23108(3) -0.148100(11) 0.03631(13) Uani 1 1 d .
N1 N 0.19337(12) 0.7609(5) 0.21168(14) 0.0530(16) Uani 1 1 d .
N2 N 0.09568(13) 0.7935(5) 0.33801(16) 0.0567(16) Uani 1 1 d .
N3 N 0.14492(15) 0.8370(8) 0.08965(18) 0.101(3) Uani 1 1 d .
N4 N 0.08528(17) 0.5110(6) -0.11390(19) 0.084(2) Uani 1 1 d .
O1 O 0.30876(11) 0.8027(5) 0.06089(13) 0.0728(17) Uani 1 1 d .
O2 O 0.33839(12) 0.7204(4) 0.10194(14) 0.0747(17) Uani 1 1 d .
O3 O 0.45661(13) 0.8000(5) -0.04671(16) 0.0806(18) Uani 1 1 d .
O4 O 0.47061(13) 0.6607(5) -0.02805(14) 0.0787(17) Uani 1 1 d .
O5 O 0.25326(10) 0.8887(4) 0.10255(12) 0.0647(14) Uani 1 1 d .
O6 O 0.24937(11) 0.8284(5) 0.05850(12) 0.0739(17) Uani 1 1 d .
O7 O 0.03337(10) 1.1801(5) -0.02019(12) 0.0674(16) Uani 1 1 d .
O8 O 0.02685(9) 1.1371(3) -0.06739(11) 0.0513(12) Uani 1 1 d .
O9 O 0.28613(10) 0.6831(4) 0.13524(13) 0.0573(13) Uani 1 1 d .
O10 O 0.27518(12) 0.6234(4) 0.08808(13) 0.0662(15) Uani 1 1 d .
O11 O 0.23449(10) 0.8997(3) 0.16012(12) 0.0518(12) Uani 1 1 d .
O12 O 0.22705(12) 0.9558(4) 0.19805(13) 0.0665(15) Uani 1 1 d .
O13 O 0.30350(10) 0.8851(4) 0.17195(11) 0.0592(14) Uani 1 1 d .
O14 O 0.31850(10) 0.8832(4) 0.13513(12) 0.0654(15) Uani 1 1 d .
O15 O 0.51427(9) 1.2029(3) 0.34318(10) 0.0474(12) Uani 1 1 d .
O16 O 0.52008(10) 1.2516(4) 0.30227(11) 0.0582(13) Uani 1 1 d .
O17 O 0.27251(13) 0.7392(5) 0.19495(14) 0.091(2) Uani 1 1 d .
O18 O 0.25324(11) 0.6976(5) 0.22307(12) 0.0733(17) Uani 1 1 d .
O19 O 0.47452(9) 0.3590(4) 0.36068(11) 0.0580(13) Uani 1 1 d .
O20 O 0.45880(10) 0.3529(4) 0.39702(11) 0.0598(14) Uani 1 1 d .
O21 O 0.20363(11) 0.6679(4) 0.14611(12) 0.0654(15) Uani 1 1 d .
O22 O 0.22560(11) 0.7187(4) 0.11863(12) 0.0615(14) Uani 1 1 d .
O23 O 0.05505(9) 0.2997(3) -0.08459(11) 0.0495(12) Uani 1 1 d .
O24 O 0.09012(9) 0.2663(4) -0.09541(11) 0.0523(12) Uani 1 1 d .
O25 O 0.05402(15) 0.0495(4) -0.16089(17) 0.088(2) Uani 1 1 d .
O26 O 0.04258(9) 0.1159(3) -0.12713(12) 0.0503(12) Uani 1 1 d .
O27 O -0.00790(9) 0.3301(3) -0.10166(13) 0.0552(13) Uani 1 1 d .
O28 O 0.00889(13) 0.3828(4) -0.05157(15) 0.0763(17) Uani 1 1 d .
O29 O 0.17246(11) 0.8540(5) 0.14406(12) 0.0787(18) Uani 1 1 d .
O30 O 0.06993(12) 0.3995(4) -0.15303(14) 0.0736(16) Uani 1 1 d .
O31 O 0.1959(3) 0.4433(13) 0.2136(4) 0.291(8) Uani 1 1 d U
O32 O 0.2500 0.7500 0.0000 0.241(9) Uani 1 2 d SU
O33 O 0.1571(5) 0.0563(14) 0.9185(5) 0.371(13) Uani 1 1 d .
O34 O 0.0952(5) 0.4030(17) 0.6396(4) 0.364(13) Uani 1 1 d .
O35 O 0.0207(6) 0.9399(12) 0.5514(5) 0.368(14) Uani 1 1 d .
O36 O 0.1116(5) 0.1970(16) 0.3089(4) 0.345(12) Uani 1 1 d .
O37 O 0.2156(4) 0.4147(13) 0.9488(5) 0.348(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 O2 122.5(7) . .
O1 C1 C2 119.2(7) . .
O2 C1 C2 118.3(7) . .
O1 C1 Cd1 56.8(4) . .
O2 C1 Cd1 65.7(4) . .
C2 C1 Cd1 175.9(6) . .
C3 C2 C7 118.1(6) . .
C3 C2 C1 119.4(6) . .
C7 C2 C1 122.5(6) . .
C2 C3 C4 120.1(7) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 122.3(7) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 117.2(6) . .
C4 C5 C8 121.3(6) . .
C6 C5 C8 121.4(6) . .
C7 C6 C5 121.8(7) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C2 120.4(7) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C13 C8 C9 117.0(6) . .
C13 C8 C5 123.4(6) . .
C9 C8 C5 119.4(6) . .
C10 C9 C8 119.5(7) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 123.2(7) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C12 C11 C10 115.7(6) . .
C12 C11 C14 123.1(7) . .
C10 C11 C14 121.1(7) . .
C11 C12 C13 123.0(7) . .
C11 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C12 C13 C8 121.6(7) . .
C12 C13 H13 119.2 . .
C8 C13 H13 119.2 . .
O4 C14 O3 118.9(7) . .
O4 C14 C11 119.5(7) . .
O3 C14 C11 121.6(7) . .
O4 C14 Cd4 59.6(4) . 3_545
O3 C14 Cd4 59.3(4) . 3_545
C11 C14 Cd4 176.3(5) . 3_545
O5 C15 O6 121.2(7) . .
O5 C15 C16 119.4(7) . .
O6 C15 C16 119.3(7) . .
C17 C16 C21 117.1(7) . .
C17 C16 C15 120.5(7) . .
C21 C16 C15 122.4(7) . .
C16 C17 C18 121.7(7) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C19 C18 C17 122.9(8) . .
C19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C18 C19 C20 114.2(7) . .
C18 C19 C22 124.0(8) . .
C20 C19 C22 121.4(7) . .
C21 C20 C19 123.0(7) . .
C21 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C20 C21 C16 121.1(7) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
C23 C22 C27 116.0(7) . .
C23 C22 C19 120.3(7) . .
C27 C22 C19 123.6(7) . .
C24 C23 C22 123.7(7) . .
C24 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
C23 C24 C25 119.4(7) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119.1(7) . .
C26 C25 C28 121.7(6) . .
C24 C25 C28 119.2(7) . .
C25 C26 C27 120.3(7) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C26 C27 C22 121.3(7) . .
C26 C27 H27 119.3 . .
C22 C27 H27 119.3 . .
O8 C28 O7 122.8(7) . .
O8 C28 C25 119.1(7) . .
O7 C28 C25 118.1(6) . .
O8 C28 Cd4 67.2(4) . .
O7 C28 Cd4 56.2(4) . .
C25 C28 Cd4 172.0(6) . .
O10 C29 O9 122.0(7) . .
O10 C29 C30 119.5(7) . .
O9 C29 C30 118.5(7) . .
O10 C29 Cd1 59.6(4) . .
O9 C29 Cd1 62.4(4) . .
C30 C29 Cd1 178.1(5) . .
C35 C30 C31 117.8(7) . .
C35 C30 C29 122.3(7) . .
C31 C30 C29 119.9(7) . .
C32 C31 C30 120.3(8) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C33 122.1(8) . .
C31 C32 H32 118.9 . .
C33 C32 H32 118.9 . .
C32 C33 C34 117.5(7) . .
C32 C33 C36 120.1(7) . 1_545
C34 C33 C36 122.4(7) . 1_545
C35 C34 C33 122.3(8) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C34 C35 C30 119.9(7) . .
C34 C35 H35 120.1 . .
C30 C35 H35 120.1 . .
C41 C36 C37 117.6(7) . .
C41 C36 C33 123.2(7) . 1_565
C37 C36 C33 118.6(7) . 1_565
C36 C37 C38 121.6(7) . .
C36 C37 H37 119.2 . .
C38 C37 H37 119.2 . .
C39 C38 C37 120.0(7) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 117.7(7) . .
C38 C39 C42 121.4(6) . .
C40 C39 C42 120.9(6) . .
C41 C40 C39 120.2(7) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C36 C41 C40 122.3(7) . .
C36 C41 H41 118.8 . .
C40 C41 H41 118.8 . .
O12 C42 O11 120.2(7) . .
O12 C42 C39 122.7(7) . .
O11 C42 C39 117.0(7) . .
O12 C42 Cd3 62.7(4) . .
O11 C42 Cd3 57.5(4) . .
C39 C42 Cd3 171.9(6) . .
O13 C43 O14 125.7(7) . .
O13 C43 C44 117.4(7) . .
O14 C43 C44 116.9(6) . .
C49 C44 C45 116.0(7) . .
C49 C44 C43 122.5(7) . .
C45 C44 C43 121.5(7) . .
C46 C45 C44 121.3(8) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C47 122.4(7) . .
C45 C46 H46 118.8 . .
C47 C46 H46 118.8 . .
C48 C47 C46 114.9(7) . .
C48 C47 C50 123.3(7) . .
C46 C47 C50 121.8(6) . .
C47 C48 C49 121.6(7) . .
C47 C48 H48 119.2 . .
C49 C48 H48 119.2 . .
C44 C49 C48 123.3(7) . .
C44 C49 H49 118.4 . .
C48 C49 H49 118.4 . .
C55 C50 C51 117.9(7) . .
C55 C50 C47 122.1(7) . .
C51 C50 C47 120.0(6) . .
C52 C51 C50 118.8(7) . .
C52 C51 H51 120.6 . .
C50 C51 H51 120.6 . .
C51 C52 C53 124.1(7) . .
C51 C52 H52 118.0 . .
C53 C52 H52 118.0 . .
C52 C53 C54 116.3(6) . .
C52 C53 C56 121.1(6) . .
C54 C53 C56 122.4(6) . .
C53 C54 C55 120.9(7) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C50 C55 C54 121.8(7) . .
C50 C55 H55 119.1 . .
C54 C55 H55 119.1 . .
O16 C56 O15 121.4(6) . .
O16 C56 C53 120.2(6) . .
O15 C56 C53 118.4(6) . .
O16 C56 Cd6 57.0(4) . 8_566
O15 C56 Cd6 64.4(4) . 8_566
C53 C56 Cd6 176.7(5) . 8_566
O18 C57 O17 122.5(7) . .
O18 C57 C58 121.5(7) . .
O17 C57 C58 116.0(7) . .
C63 C58 C59 116.5(6) . .
C63 C58 C57 123.1(6) . .
C59 C58 C57 120.4(6) . .
C60 C59 C58 119.0(7) . .
C60 C59 H59 120.5 . .
C58 C59 H59 120.5 . .
C59 C60 C61 123.0(7) . .
C59 C60 H60 118.5 . .
C61 C60 H60 118.5 . .
C62 C61 C60 117.4(6) . .
C62 C61 C64 121.8(6) . .
C60 C61 C64 120.7(7) . .
C61 C62 C63 122.3(7) . .
C61 C62 H62 118.8 . .
C63 C62 H62 118.8 . .
C62 C63 C58 121.5(7) . .
C62 C63 H63 119.2 . .
C58 C63 H63 119.2 . .
C65 C64 C69 117.2(7) . .
C65 C64 C61 120.2(6) . .
C69 C64 C61 122.6(7) . .
C64 C65 C66 120.2(7) . .
C64 C65 H65 119.9 . .
C66 C65 H65 119.9 . .
C67 C66 C65 121.4(7) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C66 C67 C68 119.0(7) . .
C66 C67 C70 118.8(7) . .
C68 C67 C70 122.2(6) . .
C67 C68 C69 120.0(7) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C64 122.1(7) . .
C68 C69 H69 119.0 . .
C64 C69 H69 119.0 . .
O20 C70 O19 127.1(6) . .
O20 C70 C67 117.4(6) . .
O19 C70 C67 115.4(6) . .
O22 C71 O21 126.6(7) . .
O22 C71 C72 115.1(7) . .
O21 C71 C72 118.2(7) . .
C73 C72 C77 119.0(6) . .
C73 C72 C71 119.8(7) . .
C77 C72 C71 121.2(7) . .
C72 C73 C74 120.5(7) . .
C72 C73 H73 119.7 . .
C74 C73 H73 119.7 . .
C73 C74 C75 122.1(7) . .
C73 C74 H74 118.9 . .
C75 C74 H74 118.9 . .
C76 C75 C74 116.3(6) . .
C76 C75 C78 122.7(6) . .
C74 C75 C78 120.7(7) . .
C77 C76 C75 121.8(7) . .
C77 C76 H76 119.1 . .
C75 C76 H76 119.1 . .
C76 C77 C72 120.3(7) . .
C76 C77 H77 119.8 . .
C72 C77 H77 119.8 . .
C79 C78 C83 115.8(6) . .
C79 C78 C75 122.0(6) . .
C83 C78 C75 122.2(7) . .
C78 C79 C80 122.1(7) . .
C78 C79 H79 118.9 . .
C80 C79 H79 118.9 . .
C81 C80 C79 119.5(7) . .
C81 C80 H80 120.2 . .
C79 C80 H80 120.2 . .
C82 C81 C80 117.6(6) . .
C82 C81 C84 122.8(6) . .
C80 C81 C84 119.5(6) . .
C81 C82 C83 123.0(7) . .
C81 C82 H82 118.5 . .
C83 C82 H82 118.5 . .
C82 C83 C78 121.9(7) . .
C82 C83 H83 119.0 . .
C78 C83 H83 119.0 . .
O24 C84 O23 125.4(6) . .
O24 C84 C81 119.7(6) . .
O23 C84 C81 114.7(6) . .
N1 C85 C86 125.1(9) . .
N1 C85 H85 117.5 . .
C86 C85 H85 117.5 . .
C87 C86 C85 117.9(10) . .
C87 C86 H86 121.1 . .
C85 C86 H86 121.1 . .
C88 C87 C86 118.6(9) . .
C88 C87 C90 122.1(9) . .
C86 C87 C90 119.3(10) . .
C87 C88 C89 118.8(10) . .
C87 C88 H88 120.6 . .
C89 C88 H88 120.6 . .
N1 C89 C88 123.3(9) . .
N1 C89 H89 118.4 . .
C88 C89 H89 118.4 . .
C91 C90 C87 110.1(9) . .
C91 C90 H90A 109.6 . .
C87 C90 H90A 109.6 . .
C91 C90 H90B 109.6 . .
C87 C90 H90B 109.6 . .
H90A C90 H90B 108.1 . .
C90 C91 C92 115.5(10) . .
C90 C91 H91A 108.4 . .
C92 C91 H91A 108.4 . .
C90 C91 H91B 108.4 . .
C92 C91 H91B 108.4 . .
H91A C91 H91B 107.5 . .
C91 C92 C93 116.6(9) . .
C91 C92 H92A 108.1 . .
C93 C92 H92A 108.1 . .
C91 C92 H92B 108.1 . .
C93 C92 H92B 108.1 . .
H92A C92 H92B 107.3 . .
C94 C93 C97 112.2(9) . .
C94 C93 C92 122.7(10) . .
C97 C93 C92 125.1(10) . .
C93 C94 C95 124.4(11) . .
C93 C94 H94 117.8 . .
C95 C94 H94 117.8 . .
C94 C95 N2 120.9(10) . .
C94 C95 H95 119.6 . .
N2 C95 H95 119.6 . .
N2 C96 C97 122.0(10) . .
N2 C96 H96 119.0 . .
C97 C96 H96 119.0 . .
C93 C97 C96 125.0(11) . .
C93 C97 H97 117.5 . .
C96 C97 H97 117.5 . .
O25 C98 O26 121.9(7) . .
O25 C98 C99 121.0(7) . .
O26 C98 C99 116.8(6) . .
O25 C98 Cd6 66.9(4) . .
O26 C98 Cd6 55.1(3) . .
C99 C98 Cd6 170.8(5) . .
C104 C99 C100 117.7(7) . .
C104 C99 C98 122.6(6) . .
C100 C99 C98 119.7(7) . .
C101 C100 C99 120.8(7) . .
C101 C100 H100 119.6 . .
C99 C100 H100 119.6 . .
C100 C101 C102 120.4(7) . .
C100 C101 H101 119.8 . .
C102 C101 H101 119.8 . .
C101 C102 C103 118.0(7) . .
C101 C102 C105 121.1(7) . .
C103 C102 C105 120.9(7) . .
C104 C103 C102 121.6(7) . .
C104 C103 H103 119.2 . .
C102 C103 H103 119.2 . .
C103 C104 C99 121.5(7) . .
C103 C104 H104 119.2 . .
C99 C104 H104 119.2 . .
C110 C105 C106 118.5(7) . .
C110 C105 C102 120.5(7) . .
C106 C105 C102 120.9(7) . .
C107 C106 C105 120.4(8) . .
C107 C106 H106 119.8 . .
C105 C106 H106 119.8 . .
C106 C107 C108 121.8(7) . 1_545
C106 C107 H107 119.1 . .
C108 C107 H107 119.1 1_545 .
C109 C108 C107 117.9(7) 1_565 1_565
C109 C108 C111 119.8(7) 1_565 .
C107 C108 C111 122.4(7) 1_565 .
C108 C109 C110 120.2(7) 1_545 .
C108 C109 H109 119.9 1_545 .
C110 C109 H109 119.9 . .
C105 C110 C109 121.0(7) . .
C105 C110 H110 119.5 . .
C109 C110 H110 119.5 . .
O28 C111 O27 122.1(7) . .
O28 C111 C108 120.3(7) . .
O27 C111 C108 117.6(8) . .
O28 C111 Cd4 57.6(4) . 1_545
O27 C111 Cd4 64.6(4) . 1_545
C108 C111 Cd4 174.4(5) . 1_545
O29 C112 N3 126.7(9) . .
O29 C112 H112 116.7 . .
N3 C112 H112 116.7 . .
N3 C113 H11A 109.5 . .
N3 C113 H11B 109.5 . .
H11A C113 H11B 109.5 . .
N3 C113 H11C 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
N3 C114 H11D 109.5 . .
N3 C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
N3 C114 H11F 109.5 . .
H11D C114 H11F 109.5 . .
H11E C114 H11F 109.5 . .
N4 C115 O30 126.0(8) . .
N4 C115 H115 117.0 . .
O30 C115 H115 117.0 . .
N4 C116 H11G 109.5 . .
N4 C116 H11H 109.5 . .
H11G C116 H11H 109.5 . .
N4 C116 H11I 109.5 . .
H11G C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
N4 C117 H11J 109.5 . .
N4 C117 H11K 109.5 . .
H11J C117 H11K 109.5 . .
N4 C117 H11L 109.5 . .
H11J C117 H11L 109.5 . .
H11K C117 H11L 109.5 . .
O14 Cd1 O1 102.8(2) . .
O14 Cd1 O6 117.5(2) . .
O1 Cd1 O6 86.9(2) . .
O14 Cd1 O10 144.1(2) . .
O1 Cd1 O10 104.5(2) . .
O6 Cd1 O10 87.0(2) . .
O14 Cd1 O9 91.32(19) . .
O1 Cd1 O9 152.58(19) . .
O6 Cd1 O9 107.46(19) . .
O10 Cd1 O9 54.77(18) . .
O14 Cd1 O2 87.2(2) . .
O1 Cd1 O2 54.17(19) . .
O6 Cd1 O2 138.81(19) . .
O10 Cd1 O2 90.1(2) . .
O9 Cd1 O2 104.05(18) . .
O14 Cd1 C1 95.2(2) . .
O1 Cd1 C1 26.8(2) . .
O6 Cd1 C1 113.0(2) . .
O10 Cd1 C1 98.7(2) . .
O9 Cd1 C1 129.9(2) . .
O2 Cd1 C1 27.4(2) . .
O14 Cd1 C29 118.1(2) . .
O1 Cd1 C29 129.8(2) . .
O6 Cd1 C29 97.9(2) . .
O10 Cd1 C29 27.28(19) . .
O9 Cd1 C29 27.5(2) . .
O2 Cd1 C29 97.9(2) . .
C1 Cd1 C29 116.4(2) . .
O14 Cd1 O5 76.72(18) . .
O1 Cd1 O5 124.95(18) . .
O6 Cd1 O5 50.14(17) . .
O10 Cd1 O5 105.37(18) . .
O9 Cd1 O5 80.91(16) . .
O2 Cd1 O5 163.40(19) . .
C1 Cd1 O5 148.8(2) . .
C29 Cd1 O5 93.48(19) . .
O14 Cd1 Cd2 71.64(13) . .
O1 Cd1 Cd2 165.53(15) . .
O6 Cd1 Cd2 84.15(14) . .
O10 Cd1 Cd2 86.43(13) . .
O9 Cd1 Cd2 41.85(12) . .
O2 Cd1 Cd2 136.68(14) . .
C1 Cd1 Cd2 162.24(17) . .
C29 Cd1 Cd2 63.04(17) . .
O5 Cd1 Cd2 41.38(11) . .
O22 Cd2 O13 170.38(19) . .
O22 Cd2 O17 97.0(2) . .
O13 Cd2 O17 90.2(2) . .
O22 Cd2 O5 86.55(19) . .
O13 Cd2 O5 87.09(19) . .
O17 Cd2 O5 172.7(2) . .
O22 Cd2 O11 87.05(18) . .
O13 Cd2 O11 100.42(18) . .
O17 Cd2 O11 81.5(2) . .
O5 Cd2 O11 92.36(19) . .
O22 Cd2 O9 82.99(19) . .
O13 Cd2 O9 90.08(19) . .
O17 Cd2 O9 94.4(2) . .
O5 Cd2 O9 92.39(19) . .
O11 Cd2 O9 168.69(16) . .
O22 Cd2 Cd1 95.30(14) . .
O13 Cd2 Cd1 75.09(13) . .
O17 Cd2 Cd1 133.94(17) . .
O5 Cd2 Cd1 51.56(14) . .
O11 Cd2 Cd1 143.44(12) . .
O9 Cd2 Cd1 43.65(12) . .
O22 Cd2 Cd3 68.03(14) . .
O13 Cd2 Cd3 121.58(13) . .
O17 Cd2 Cd3 51.89(16) . .
O5 Cd2 Cd3 124.63(13) . .
O11 Cd2 Cd3 40.73(11) . .
O9 Cd2 Cd3 129.28(12) . .
Cd1 Cd2 Cd3 163.32(2) . .
O21 Cd3 N1 106.8(2) . .
O21 Cd3 O18 95.5(2) . .
N1 Cd3 O18 85.7(2) . .
O21 Cd3 O11 100.74(18) . .
N1 Cd3 O11 145.3(2) . .
O18 Cd3 O11 112.49(19) . .
O21 Cd3 O29 81.6(2) . .
N1 Cd3 O29 83.0(2) . .
O18 Cd3 O29 166.9(2) . .
O11 Cd3 O29 80.59(19) . .
O21 Cd3 O12 150.20(19) . .
N1 Cd3 O12 94.2(2) . .
O18 Cd3 O12 107.2(2) . .
O11 Cd3 O12 53.03(16) . .
O29 Cd3 O12 80.2(2) . .
O21 Cd3 C42 126.5(2) . .
N1 Cd3 C42 119.2(2) . .
O18 Cd3 C42 112.9(2) . .
O11 Cd3 C42 27.20(18) . .
O29 Cd3 C42 78.6(2) . .
O12 Cd3 C42 25.84(17) . .
O21 Cd3 O17 85.1(2) . .
N1 Cd3 O17 133.15(18) . .
O18 Cd3 O17 47.68(17) . .
O11 Cd3 O17 69.03(17) . .
O29 Cd3 O17 143.81(18) . .
O12 Cd3 O17 95.9(2) . .
C42 Cd3 O17 82.7(2) . .
O21 Cd3 Cd2 74.60(14) . .
N1 Cd3 Cd2 171.46(15) . .
O18 Cd3 Cd2 85.81(14) . .
O11 Cd3 Cd2 39.62(10) . .
O29 Cd3 Cd2 105.52(14) . .
O12 Cd3 Cd2 87.79(12) . .
C42 Cd3 Cd2 64.02(16) . .
O17 Cd3 Cd2 38.31(11) . .
O20 Cd4 O7 128.7(2) 8_465 .
O20 Cd4 O3 98.3(2) 8_465 3_455
O7 Cd4 O3 121.3(2) . 3_455
O20 Cd4 O4 92.2(2) 8_465 3_455
O7 Cd4 O4 87.3(2) . 3_455
O3 Cd4 O4 53.8(2) 3_455 3_455
O20 Cd4 O28 133.3(2) 8_465 1_565
O7 Cd4 O28 85.8(2) . 1_565
O3 Cd4 O28 83.7(2) 3_455 1_565
O4 Cd4 O28 123.6(2) 3_455 1_565
O20 Cd4 O27 81.31(17) 8_465 1_565
O7 Cd4 O27 112.48(17) . 1_565
O3 Cd4 O27 106.93(18) 3_455 1_565
O4 Cd4 O27 158.80(18) 3_455 1_565
O28 Cd4 O27 54.20(18) 1_565 1_565
O20 Cd4 O8 84.36(17) 8_465 .
O7 Cd4 O8 53.07(16) . .
O3 Cd4 O8 173.16(18) 3_455 .
O4 Cd4 O8 120.02(19) 3_455 .
O28 Cd4 O8 99.09(18) 1_565 .
O27 Cd4 O8 79.64(14) 1_565 .
O20 Cd4 C14 96.6(2) 8_465 3_455
O7 Cd4 C14 104.7(2) . 3_455
O3 Cd4 C14 27.1(2) 3_455 3_455
O4 Cd4 C14 26.8(2) 3_455 3_455
O28 Cd4 C14 104.0(2) 1_565 3_455
O27 Cd4 C14 133.6(2) 1_565 3_455
O8 Cd4 C14 146.6(2) . 3_455
O20 Cd4 C28 108.3(2) 8_465 .
O7 Cd4 C28 26.65(18) . .
O3 Cd4 C28 147.9(2) 3_455 .
O4 Cd4 C28 106.5(2) 3_455 .
O28 Cd4 C28 90.5(2) 1_565 .
O27 Cd4 C28 94.70(19) 1_565 .
O8 Cd4 C28 26.61(18) . .
C14 Cd4 C28 128.8(2) 3_455 .
O20 Cd4 C111 107.9(2) 8_465 1_565
O7 Cd4 C111 100.6(2) . 1_565
O3 Cd4 C111 94.5(2) 3_455 1_565
O4 Cd4 C111 145.2(2) 3_455 1_565
O28 Cd4 C111 26.37(19) 1_565 1_565
O27 Cd4 C111 27.9(2) 1_565 1_565
O8 Cd4 C111 90.60(18) . 1_565
C14 Cd4 C111 120.2(2) 3_455 1_565
C28 Cd4 C111 94.0(2) . 1_565
O20 Cd4 Cd5 70.61(13) 8_465 1_565
O7 Cd4 Cd5 88.40(13) . 1_565
O3 Cd4 Cd5 145.75(15) 3_455 1_565
O4 Cd4 Cd5 153.81(16) 3_455 1_565
O28 Cd4 Cd5 81.82(14) 1_565 1_565
O27 Cd4 Cd5 40.64(11) 1_565 1_565
O8 Cd4 Cd5 41.09(10) . 1_565
C14 Cd4 Cd5 165.89(16) 3_455 1_565
C28 Cd4 Cd5 63.11(16) . 1_565
C111 Cd4 Cd5 60.87(16) 1_565 1_565
O19 Cd5 O23 172.16(18) 8_455 .
O19 Cd5 O15 99.31(17) 8_455 8_465
O23 Cd5 O15 85.41(17) . 8_465
O19 Cd5 O27 86.68(18) 8_455 .
O23 Cd5 O27 86.64(17) . .
O15 Cd5 O27 95.56(18) 8_465 .
O19 Cd5 O26 99.49(18) 8_455 .
O23 Cd5 O26 87.44(17) . .
O15 Cd5 O26 80.22(17) 8_465 .
O27 Cd5 O26 172.99(16) . .
O19 Cd5 O8 91.71(18) 8_455 1_545
O23 Cd5 O8 84.23(17) . 1_545
O15 Cd5 O8 167.82(16) 8_465 1_545
O27 Cd5 O8 90.20(18) . 1_545
O26 Cd5 O8 92.93(17) . 1_545
O19 Cd5 Cd6 121.24(13) 8_455 .
O23 Cd5 Cd6 66.48(12) . .
O15 Cd5 Cd6 45.78(12) 8_465 .
O27 Cd5 Cd6 131.98(12) . .
O26 Cd5 Cd6 41.55(11) . .
O8 Cd5 Cd6 123.38(12) 1_545 .
O19 Cd5 Cd4 76.74(13) 8_455 1_545
O23 Cd5 Cd4 95.65(12) . 1_545
O15 Cd5 Cd4 141.18(12) 8_465 1_545
O27 Cd5 Cd4 46.00(13) . 1_545
O26 Cd5 Cd4 138.58(12) . 1_545
O8 Cd5 Cd4 46.72(12) 1_545 1_545
Cd6 Cd5 Cd4 161.66(2) . 1_545
N2 Cd6 O24 96.6(2) 6_565 .
N2 Cd6 O26 125.8(2) 6_565 .
O24 Cd6 O26 83.84(17) . .
N2 Cd6 O16 103.2(2) 6_565 8_465
O24 Cd6 O16 154.79(18) . 8_465
O26 Cd6 O16 96.80(18) . 8_465
N2 Cd6 O30 83.7(2) 6_565 .
O24 Cd6 O30 80.34(19) . .
O26 Cd6 O30 148.11(17) . .
O16 Cd6 O30 86.4(2) 8_465 .
N2 Cd6 O15 153.62(19) 6_565 8_465
O24 Cd6 O15 102.44(16) . 8_465
O26 Cd6 O15 74.82(15) . 8_465
O16 Cd6 O15 54.13(16) 8_465 8_465
O30 Cd6 O15 81.79(17) . 8_465
N2 Cd6 O25 80.2(2) 6_565 .
O24 Cd6 O25 114.4(2) . .
O26 Cd6 O25 52.00(16) . .
O16 Cd6 O25 84.6(2) 8_465 .
O30 Cd6 O25 159.19(19) . .
O15 Cd6 O25 107.60(18) 8_465 .
N2 Cd6 C56 128.5(2) 6_565 8_465
O24 Cd6 C56 129.5(2) . 8_465
O26 Cd6 C56 85.9(2) . 8_465
O16 Cd6 C56 26.46(18) 8_465 8_465
O30 Cd6 C56 83.2(2) . 8_465
O15 Cd6 C56 27.67(18) 8_465 8_465
O25 Cd6 C56 96.7(2) . 8_465
N2 Cd6 C98 103.0(2) 6_565 .
O24 Cd6 C98 100.3(2) . .
O26 Cd6 C98 26.50(18) . .
O16 Cd6 C98 90.4(2) 8_465 .
O30 Cd6 C98 173.2(2) . .
O15 Cd6 C98 91.47(19) 8_465 .
O25 Cd6 C98 25.50(17) . .
C56 Cd6 C98 91.3(2) 8_465 .
N2 Cd6 Cd5 165.00(17) 6_565 .
O24 Cd6 Cd5 77.34(12) . .
O26 Cd6 Cd5 40.60(11) . .
O16 Cd6 Cd5 86.77(12) 8_465 .
O30 Cd6 Cd5 108.44(13) . .
O15 Cd6 Cd5 40.67(10) 8_465 .
O25 Cd6 Cd5 89.75(12) . .
C56 Cd6 Cd5 63.43(16) 8_465 .
C98 Cd6 Cd5 65.28(15) . .
C89 N1 C85 115.9(7) . .
C89 N1 Cd3 124.8(5) . .
C85 N1 Cd3 119.2(5) . .
C96 N2 C95 115.1(7) . .
C96 N2 Cd6 124.5(6) . 6_566
C95 N2 Cd6 120.4(6) . 6_566
C112 N3 C114 116.1(9) . .
C112 N3 C113 123.6(8) . .
C114 N3 C113 120.2(9) . .
C115 N4 C117 122.0(8) . .
C115 N4 C116 118.6(8) . .
C117 N4 C116 117.6(8) . .
C1 O1 Cd1 96.4(5) . .
C1 O2 Cd1 86.9(5) . .
C14 O3 Cd4 93.6(5) . 3_545
C14 O4 Cd4 93.6(5) . 3_545
C15 O5 Cd2 138.5(5) . .
C15 O5 Cd1 84.2(5) . .
Cd2 O5 Cd1 87.06(17) . .
C15 O6 Cd1 104.4(5) . .
C28 O7 Cd4 97.2(4) . .
C28 O8 Cd5 138.9(5) . 1_565
C28 O8 Cd4 86.1(4) . .
Cd5 O8 Cd4 92.20(15) 1_565 .
C29 O9 Cd2 132.2(5) . .
C29 O9 Cd1 90.1(5) . .
Cd2 O9 Cd1 94.50(18) . .
C29 O10 Cd1 93.1(4) . .
C42 O11 Cd2 144.8(5) . .
C42 O11 Cd3 95.3(4) . .
Cd2 O11 Cd3 99.65(17) . .
C42 O12 Cd3 91.5(4) . .
C43 O13 Cd2 130.3(5) . .
C43 O14 Cd1 135.4(5) . .
C56 O15 Cd5 137.9(5) . 8_566
C56 O15 Cd6 88.0(4) . 8_566
Cd5 O15 Cd6 93.55(16) 8_566 8_566
C56 O16 Cd6 96.5(4) . 8_566
C57 O17 Cd2 168.5(6) . .
C57 O17 Cd3 82.0(4) . .
Cd2 O17 Cd3 89.80(18) . .
C57 O18 Cd3 107.8(5) . .
C70 O19 Cd5 128.3(4) . 8_556
C70 O20 Cd4 136.8(4) . 8_566
C71 O21 Cd3 124.9(5) . .
C71 O22 Cd2 137.8(5) . .
C84 O23 Cd5 137.8(4) . .
C84 O24 Cd6 121.6(4) . .
C98 O25 Cd6 87.6(4) . .
C98 O26 Cd5 149.5(5) . .
C98 O26 Cd6 98.4(4) . .
Cd5 O26 Cd6 97.85(17) . .
C111 O27 Cd5 127.2(4) . .
C111 O27 Cd4 87.5(5) . 1_545
Cd5 O27 Cd4 93.35(17) . 1_545
C111 O28 Cd4 96.0(5) . 1_545
C112 O29 Cd3 113.7(5) . .
C115 O30 Cd6 110.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.227(9) .
C1 O2 1.246(9) .
C1 C2 1.524(9) .
C1 Cd1 2.705(7) .
C2 C3 1.373(9) .
C2 C7 1.423(10) .
C3 C4 1.394(9) .
C3 H3 0.9300 .
C4 C5 1.384(10) .
C4 H4 0.9300 .
C5 C6 1.387(10) .
C5 C8 1.449(9) .
C6 C7 1.370(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.397(10) .
C8 C9 1.435(10) .
C9 C10 1.380(9) .
C9 H9 0.9300 .
C10 C11 1.422(10) .
C10 H10 0.9300 .
C11 C12 1.375(10) .
C11 C14 1.455(10) .
C12 C13 1.385(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.226(9) .
C14 O3 1.239(9) .
C14 Cd4 2.719(8) 3_545
C15 O5 1.240(8) .
C15 O6 1.248(9) .
C15 C16 1.464(10) .
C16 C17 1.344(11) .
C16 C21 1.393(10) .
C17 C18 1.428(11) .
C17 H17 0.9300 .
C18 C19 1.343(10) .
C18 H18 0.9300 .
C19 C20 1.432(11) .
C19 C22 1.441(10) .
C20 C21 1.365(10) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.384(10) .
C22 C27 1.408(10) .
C23 C24 1.363(10) .
C23 H23 0.9300 .
C24 C25 1.393(10) .
C24 H24 0.9300 .
C25 C26 1.383(9) .
C25 C28 1.518(10) .
C26 C27 1.389(9) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O8 1.237(8) .
C28 O7 1.245(8) .
C28 Cd4 2.754(7) .
C29 O10 1.248(8) .
C29 O9 1.255(9) .
C29 C30 1.500(10) .
C29 Cd1 2.719(8) .
C30 C35 1.392(10) .
C30 C31 1.427(11) .
C31 C32 1.364(11) .
C31 H31 0.9300 .
C32 C33 1.377(10) .
C32 H32 0.9300 .
C33 C34 1.390(10) .
C33 C36 1.504(10) 1_545
C34 C35 1.381(10) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C41 1.370(11) .
C36 C37 1.379(10) .
C36 C33 1.504(11) 1_565
C37 C38 1.427(10) .
C37 H37 0.9300 .
C38 C39 1.376(9) .
C38 H38 0.9300 .
C39 C40 1.430(10) .
C39 C42 1.464(10) .
C40 C41 1.380(10) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O12 1.216(8) .
C42 O11 1.280(8) .
C42 Cd3 2.789(7) .
C43 O13 1.241(8) .
C43 O14 1.276(8) .
C43 C44 1.454(10) .
C44 C49 1.370(10) .
C44 C45 1.400(10) .
C45 C46 1.375(10) .
C45 H45 0.9300 .
C46 C47 1.437(10) .
C46 H46 0.9300 .
C47 C48 1.381(10) .
C47 C50 1.455(10) .
C48 C49 1.399(10) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C55 1.363(9) .
C50 C51 1.430(10) .
C51 C52 1.355(10) .
C51 H51 0.9300 .
C52 C53 1.390(9) .
C52 H52 0.9300 .
C53 C54 1.392(10) .
C53 C56 1.468(9) .
C54 C55 1.393(10) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 O16 1.246(8) .
C56 O15 1.290(8) .
C56 Cd6 2.777(7) 8_566
C57 O18 1.196(8) .
C57 O17 1.219(8) .
C57 C58 1.464(9) .
C58 C63 1.401(9) .
C58 C59 1.462(10) .
C59 C60 1.371(9) .
C59 H59 0.9300 .
C60 C61 1.406(10) .
C60 H60 0.9300 .
C61 C62 1.359(10) .
C61 C64 1.477(9) .
C62 C63 1.387(9) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.380(10) .
C64 C69 1.390(10) .
C65 C66 1.419(10) .
C65 H65 0.9300 .
C66 C67 1.347(10) .
C66 H66 0.9300 .
C67 C68 1.381(10) .
C67 C70 1.510(9) .
C68 C69 1.389(9) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 O20 1.243(8) .
C70 O19 1.269(8) .
C71 O22 1.251(9) .
C71 O21 1.262(8) .
C71 C72 1.516(10) .
C72 C73 1.352(9) .
C72 C77 1.399(10) .
C73 C74 1.384(9) .
C73 H73 0.9300 .
C74 C75 1.397(9) .
C74 H74 0.9300 .
C75 C76 1.388(9) .
C75 C78 1.477(9) .
C76 C77 1.377(10) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C79 1.392(10) .
C78 C83 1.400(9) .
C79 C80 1.409(9) .
C79 H79 0.9300 .
C80 C81 1.405(10) .
C80 H80 0.9300 .
C81 C82 1.357(9) .
C81 C84 1.487(9) .
C82 C83 1.364(9) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 O24 1.248(8) .
C84 O23 1.250(8) .
C85 N1 1.323(11) .
C85 C86 1.387(12) .
C85 H85 0.9300 .
C86 C87 1.367(13) .
C86 H86 0.9300 .
C87 C88 1.366(14) .
C87 C90 1.575(13) .
C88 C89 1.406(12) .
C88 H88 0.9300 .
C89 N1 1.320(10) .
C89 H89 0.9300 .
C90 C91 1.435(15) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C92 1.468(12) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.514(12) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.278(14) .
C93 C97 1.313(13) .
C94 C95 1.354(13) .
C94 H94 0.9300 .
C95 N2 1.363(12) .
C95 H95 0.9300 .
C96 N2 1.237(10) .
C96 C97 1.369(12) .
C96 H96 0.9300 .
C97 H97 0.9300 .
C98 O25 1.215(8) .
C98 O26 1.272(8) .
C98 C99 1.504(10) .
C98 Cd6 2.819(7) .
C99 C104 1.392(9) .
C99 C100 1.400(10) .
C100 C101 1.393(10) .
C100 H100 0.9300 .
C101 C102 1.393(10) .
C101 H101 0.9300 .
C102 C103 1.397(10) .
C102 C105 1.482(10) .
C103 C104 1.356(10) .
C103 H103 0.9300 .
C104 H104 0.9300 .
C105 C110 1.379(10) .
C105 C106 1.409(10) .
C106 C107 1.354(10) .
C106 H106 0.9300 .
C107 C108 1.407(10) 1_545
C107 H107 0.9300 .
C108 C109 1.391(10) 1_565
C108 C107 1.407(10) 1_565
C108 C111 1.477(10) .
C109 C108 1.392(10) 1_545
C109 C110 1.395(10) .
C109 H109 0.9300 .
C110 H110 0.9300 .
C111 O28 1.243(9) .
C111 O27 1.303(9) .
C111 Cd4 2.784(8) 1_545
C112 O29 1.214(9) .
C112 N3 1.356(11) .
C112 H112 0.9300 .
C113 N3 1.461(11) .
C113 H11A 0.9600 .
C113 H11B 0.9600 .
C113 H11C 0.9600 .
C114 N3 1.457(15) .
C114 H11D 0.9600 .
C114 H11E 0.9600 .
C114 H11F 0.9600 .
C115 N4 1.256(10) .
C115 O30 1.279(9) .
C115 H115 0.9300 .
C116 N4 1.503(13) .
C116 H11G 0.9600 .
C116 H11H 0.9600 .
C116 H11I 0.9600 .
C117 N4 1.472(10) .
C117 H11J 0.9600 .
C117 H11K 0.9600 .
C117 H11L 0.9600 .
Cd1 O14 2.190(5) .
Cd1 O1 2.277(5) .
Cd1 O6 2.304(5) .
Cd1 O10 2.349(5) .
Cd1 O9 2.410(5) .
Cd1 O2 2.470(5) .
Cd1 O5 2.730(6) .
Cd1 Cd2 3.4805(9) .
Cd2 O22 2.189(5) .
Cd2 O13 2.211(4) .
Cd2 O17 2.214(5) .
Cd2 O5 2.304(5) .
Cd2 O11 2.310(4) .
Cd2 O9 2.329(5) .
Cd2 Cd3 3.5708(10) .
Cd3 O21 2.251(5) .
Cd3 N1 2.285(5) .
Cd3 O18 2.303(5) .
Cd3 O11 2.363(5) .
Cd3 O29 2.438(5) .
Cd3 O12 2.479(5) .
Cd3 O17 2.809(6) .
Cd4 O20 2.231(5) 8_465
Cd4 O7 2.307(5) .
Cd4 O3 2.343(5) 3_455
Cd4 O4 2.351(5) 3_455
Cd4 O28 2.364(5) 1_565
Cd4 O27 2.518(5) 1_565
Cd4 O8 2.546(5) .
Cd4 C14 2.719(8) 3_455
Cd4 C111 2.784(8) 1_565
Cd4 Cd5 3.4942(9) 1_565
Cd5 O19 2.202(4) 8_455
Cd5 O23 2.244(4) .
Cd5 O15 2.279(4) 8_465
Cd5 O27 2.280(5) .
Cd5 O26 2.292(4) .
Cd5 O8 2.298(4) 1_545
Cd5 Cd6 3.4895(10) .
Cd5 Cd4 3.4943(9) 1_545
Cd6 N2 2.281(6) 6_565
Cd6 O24 2.286(4) .
Cd6 O26 2.337(4) .
Cd6 O16 2.345(5) 8_465
Cd6 O30 2.437(6) .
Cd6 O15 2.506(5) 8_465
Cd6 O25 2.595(6) .
Cd6 C56 2.777(7) 8_465
N2 Cd6 2.280(6) 6_566
O3 Cd4 2.343(5) 3_545
O4 Cd4 2.351(5) 3_545
O8 Cd5 2.298(4) 1_565
O15 Cd5 2.279(4) 8_566
O15 Cd6 2.506(5) 8_566
O16 Cd6 2.345(5) 8_566
O19 Cd5 2.202(4) 8_556
O20 Cd4 2.231(5) 8_566
O27 Cd4 2.518(5) 1_545
O28 Cd4 2.364(5) 1_545
